| Compound ID | ALP-POS-ecbed2ba-11 |
| ΔG / kcal M-1 | −5.9 ± 0.5 |
| pIC50 | 4.3 ± 0.4 |
| ΔG / kcal M-1 | −8.88 ± 0.04 |
| pIC50 | 6.47 ± 0.03 |
| IC50 / µM | 0.338 ± 0.338 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN868 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-11_1 |
|
2.8 ± 0.5 |
|
|
|
|||
| RUN875 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-11_2 |
|
6.2 ± 0.5 |
|
|
|
|||
